6-Chloro-8-iodo-2-(3-(naphthalen-1-yl)-1H-pyrazol-4-yl)-2,3-dihydroquinazolin-4(1H)-one

ID: ALA4163214

Chembl Id: CHEMBL4163214

PubChem CID: 145958025

Max Phase: Preclinical

Molecular Formula: C21H14ClIN4O

Molecular Weight: 500.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(c2c[nH]nc2-c2cccc3ccccc23)Nc2c(I)cc(Cl)cc21

Standard InChI:  InChI=1S/C21H14ClIN4O/c22-12-8-15-19(17(23)9-12)25-20(26-21(15)28)16-10-24-27-18(16)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,20,25H,(H,24,27)(H,26,28)

Standard InChI Key:  CPFLPZWDCWHYMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4163214

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 500.73

Molecular Weight (Monoisotopic): 499.9901

AlogP: 5.34

#Rotatable Bonds: 2

Polar Surface Area: 69.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.46

CX Basic pKa: 2.20

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: -0.91

References

1. Zhang H, Liu H, Luo X, Wang Y, Liu Y, Jin H, Liu Z, Yang W, Yu P, Zhang L, Zhang L..  (2018)  Design, synthesis and biological activities of 2,3-dihydroquinazolin-4(1H)-one derivatives as TRPM2 inhibitors.,  152  [PMID:29723786] [10.1016/j.ejmech.2018.04.045]

Source

Source(1):

• Scientific Literature